REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bsz_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSLGQRAT IScRASESVD SYGNSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGSG SRTDFTLTIN PVEADDVATY YcQQSNEDPY DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 I N 0.842 121.443 120.570 0.050 0.000 2.437 2 I HA 0.319 4.489 4.170 -0.000 0.000 0.298 2 I C -0.092 176.058 176.117 0.055 0.000 0.984 2 I CA -1.030 60.297 61.300 0.044 0.000 1.214 2 I CB 2.000 40.020 38.000 0.034 0.000 1.365 2 I HN 0.052 nan 8.210 nan 0.000 0.469 3 V N 6.927 126.873 119.914 0.054 0.000 2.439 3 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 3 V C 0.013 176.150 176.094 0.071 0.000 1.039 3 V CA -0.510 61.828 62.300 0.064 0.000 0.913 3 V CB 1.295 33.152 31.823 0.057 0.000 0.983 3 V HN 0.440 nan 8.190 nan 0.000 0.460 4 L N 4.520 125.797 121.223 0.089 0.000 2.313 4 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 4 L C -0.195 176.743 176.870 0.114 0.000 1.013 4 L CA -0.167 54.732 54.840 0.099 0.000 0.816 4 L CB 2.127 44.247 42.059 0.102 0.000 1.236 4 L HN 0.653 nan 8.230 nan 0.000 0.419 5 T N 1.930 116.552 114.554 0.114 0.000 2.847 5 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 5 T C -0.519 174.260 174.700 0.132 0.000 0.998 5 T CA -0.768 61.399 62.100 0.112 0.000 0.967 5 T CB 1.601 70.520 68.868 0.085 0.000 0.954 5 T HN 0.354 nan 8.240 nan 0.000 0.441 6 Q N 2.297 122.181 119.800 0.141 0.000 2.324 6 Q HA 0.172 4.512 4.340 -0.000 0.000 0.257 6 Q C 1.310 177.377 176.000 0.112 0.000 1.080 6 Q CA -0.120 55.775 55.803 0.153 0.000 0.907 6 Q CB 1.298 30.125 28.738 0.149 0.000 1.274 6 Q HN 0.819 nan 8.270 nan 0.000 0.434 7 S N 4.715 120.480 115.700 0.109 0.000 2.489 7 S HA -0.115 4.355 4.470 -0.000 0.000 0.261 7 S C -1.230 173.405 174.600 0.059 0.000 1.059 7 S CA 1.111 59.356 58.200 0.075 0.000 1.372 7 S CB -0.740 62.500 63.200 0.067 0.000 1.253 7 S HN 0.616 nan 8.310 nan 0.000 0.432 8 P HA 0.398 nan 4.420 nan 0.000 0.290 8 P C -0.153 177.175 177.300 0.048 0.000 1.275 8 P CA -0.328 62.797 63.100 0.041 0.000 0.841 8 P CB 1.897 33.615 31.700 0.030 0.000 1.042 9 S N 1.138 116.862 115.700 0.040 0.000 2.439 9 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 9 S C 0.884 175.504 174.600 0.033 0.000 1.029 9 S CA 0.373 58.596 58.200 0.038 0.000 0.946 9 S CB -0.200 63.019 63.200 0.032 0.000 0.797 9 S HN 0.703 nan 8.310 nan 0.000 0.504 10 S N 1.049 116.767 115.700 0.030 0.000 2.509 10 S HA 0.752 5.221 4.470 -0.000 0.000 0.297 10 S C -1.030 173.595 174.600 0.040 0.000 1.118 10 S CA -0.760 57.460 58.200 0.034 0.000 1.074 10 S CB 1.890 65.104 63.200 0.023 0.000 1.038 10 S HN 0.189 nan 8.310 nan 0.000 0.498 11 L N 2.044 123.299 121.223 0.053 0.000 2.491 11 L HA 0.749 5.089 4.340 -0.000 0.000 0.267 11 L C -0.618 176.285 176.870 0.055 0.000 0.971 11 L CA -0.205 54.663 54.840 0.047 0.000 0.857 11 L CB 1.264 43.350 42.059 0.046 0.000 1.226 11 L HN 1.081 nan 8.230 nan 0.000 0.408 12 A N 3.752 126.601 122.820 0.049 0.000 2.355 12 A HA 0.963 5.282 4.320 -0.000 0.000 0.324 12 A C -1.374 176.232 177.584 0.037 0.000 1.117 12 A CA -0.495 51.578 52.037 0.060 0.000 0.785 12 A CB 2.051 21.102 19.000 0.086 0.000 1.254 12 A HN 0.939 nan 8.150 nan 0.000 0.453 13 V N 1.186 121.119 119.914 0.032 0.000 3.225 13 V HA 0.541 4.661 4.120 -0.000 0.000 0.293 13 V C -0.396 175.701 176.094 0.005 0.000 1.405 13 V CA -0.470 61.835 62.300 0.009 0.000 1.038 13 V CB 2.361 34.172 31.823 -0.020 0.000 1.123 13 V HN 1.100 nan 8.190 nan 0.000 0.447 14 S N 3.880 119.577 115.700 -0.005 0.000 2.576 14 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 14 S C -0.094 174.487 174.600 -0.032 0.000 1.339 14 S CA -0.264 57.927 58.200 -0.015 0.000 1.039 14 S CB 0.977 64.169 63.200 -0.014 0.000 0.902 14 S HN 0.906 nan 8.310 nan 0.000 0.516 15 L N 2.854 124.053 121.223 -0.039 0.000 2.559 15 L HA 0.374 4.713 4.340 -0.000 0.000 0.274 15 L C 1.140 177.983 176.870 -0.045 0.000 1.205 15 L CA 1.093 55.905 54.840 -0.045 0.000 0.907 15 L CB -0.484 41.545 42.059 -0.050 0.000 1.153 15 L HN 0.988 nan 8.230 nan 0.000 0.490 16 G N 2.549 111.318 108.800 -0.052 0.000 2.195 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.224 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.224 16 G C 0.214 175.080 174.900 -0.057 0.000 0.990 16 G CA 0.186 45.255 45.100 -0.052 0.000 0.639 16 G HN 0.632 nan 8.290 nan 0.000 0.514 17 Q N -0.459 119.305 119.800 -0.060 0.000 2.293 17 Q HA 0.649 4.989 4.340 -0.000 0.000 0.216 17 Q C 0.535 176.483 176.000 -0.087 0.000 1.003 17 Q CA -0.884 54.881 55.803 -0.063 0.000 0.995 17 Q CB 1.150 29.859 28.738 -0.048 0.000 1.172 17 Q HN 0.475 nan 8.270 nan 0.000 0.518 18 R N -0.527 119.920 120.500 -0.089 0.000 2.573 18 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 18 R C -1.311 174.913 176.300 -0.126 0.000 1.009 18 R CA -0.344 55.684 56.100 -0.120 0.000 1.059 18 R CB 1.170 31.403 30.300 -0.111 0.000 1.112 18 R HN 0.560 nan 8.270 nan 0.000 0.517 19 A N 0.966 123.682 122.820 -0.173 0.000 2.330 19 A HA 0.609 4.929 4.320 -0.000 0.000 0.329 19 A C -0.891 176.580 177.584 -0.188 0.000 1.135 19 A CA -0.736 51.194 52.037 -0.180 0.000 0.817 19 A CB 1.921 20.773 19.000 -0.248 0.000 1.269 19 A HN 0.768 nan 8.150 nan 0.000 0.469 20 T N 2.007 116.464 114.554 -0.162 0.000 3.446 20 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 20 T C -0.434 174.186 174.700 -0.133 0.000 1.203 20 T CA -0.017 61.992 62.100 -0.151 0.000 1.645 20 T CB -0.702 68.108 68.868 -0.098 0.000 0.841 20 T HN 0.485 nan 8.240 nan 0.000 0.617 21 I N 1.812 122.256 120.570 -0.208 0.000 2.496 21 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 21 I C 0.755 176.822 176.117 -0.083 0.000 1.080 21 I CA -0.043 61.166 61.300 -0.152 0.000 1.404 21 I CB 0.758 38.606 38.000 -0.254 0.000 1.403 21 I HN 0.351 nan 8.210 nan 0.000 0.539 22 S N 4.386 120.135 115.700 0.082 0.000 2.767 22 S HA 0.596 5.066 4.470 -0.000 0.000 0.300 22 S C -0.628 174.201 174.600 0.381 0.000 1.123 22 S CA -0.604 57.713 58.200 0.194 0.000 0.992 22 S CB 2.026 65.297 63.200 0.119 0.000 1.138 22 S HN 0.813 nan 8.310 nan 0.000 0.550 23 c N 2.064 120.879 118.600 0.358 0.000 3.087 23 c HA 0.385 4.955 4.570 -0.000 0.000 0.386 23 c C -0.484 173.751 174.090 0.242 0.000 1.013 23 c CA -0.498 56.021 56.329 0.317 0.000 1.287 23 c CB -0.703 42.022 42.510 0.359 0.000 1.615 23 c HN 0.999 nan 8.230 nan 0.000 0.536 24 R N 3.283 123.875 120.500 0.153 0.000 2.549 24 R HA 0.860 5.200 4.340 -0.000 0.000 0.267 24 R C -0.058 176.300 176.300 0.096 0.000 1.045 24 R CA 0.289 56.447 56.100 0.096 0.000 1.115 24 R CB 1.528 31.861 30.300 0.054 0.000 1.121 24 R HN 0.920 nan 8.270 nan 0.000 0.543 25 A N 0.566 123.428 122.820 0.069 0.000 2.401 25 A HA 0.303 4.623 4.320 -0.000 0.000 0.310 25 A C 0.629 178.237 177.584 0.040 0.000 1.075 25 A CA -0.369 51.709 52.037 0.068 0.000 0.746 25 A CB 1.622 20.678 19.000 0.094 0.000 1.277 25 A HN 0.912 nan 8.150 nan 0.000 0.425 26 S N 1.118 116.842 115.700 0.041 0.000 2.368 26 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 26 S C 0.663 175.275 174.600 0.020 0.000 1.029 26 S CA 1.662 59.880 58.200 0.029 0.000 0.988 26 S CB -0.226 62.994 63.200 0.033 0.000 0.838 26 S HN 0.777 nan 8.310 nan 0.000 0.462 27 E N 0.362 120.575 120.200 0.023 0.000 2.390 27 E HA 0.568 4.918 4.350 -0.000 0.000 0.249 27 E C -0.855 175.753 176.600 0.014 0.000 0.981 27 E CA -0.678 55.729 56.400 0.012 0.000 0.860 27 E CB 1.882 31.588 29.700 0.011 0.000 1.278 27 E HN 0.263 nan 8.360 nan 0.000 0.416 28 S N -0.406 115.294 115.700 0.000 0.000 2.565 28 S HA 0.154 4.624 4.470 -0.000 0.000 0.274 28 S C 0.334 174.946 174.600 0.021 0.000 1.309 28 S CA -0.606 57.595 58.200 0.000 0.000 1.043 28 S CB 0.905 64.087 63.200 -0.030 0.000 0.939 28 S HN 0.306 nan 8.310 nan 0.000 0.504 29 V N 3.015 122.975 119.914 0.077 0.000 3.621 29 V HA 0.210 4.330 4.120 -0.000 0.000 0.285 29 V C -0.152 175.913 176.094 -0.048 0.000 1.346 29 V CA 0.052 62.386 62.300 0.056 0.000 1.104 29 V CB -0.536 31.354 31.823 0.111 0.000 0.913 29 V HN 0.719 nan 8.190 nan 0.000 0.432 30 D N 0.272 120.644 120.400 -0.047 0.000 2.210 30 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 30 D C -0.044 176.122 176.300 -0.224 0.000 1.062 30 D CA 0.415 54.317 54.000 -0.164 0.000 0.891 30 D CB 1.697 42.458 40.800 -0.065 0.000 1.186 30 D HN 0.150 nan 8.370 nan 0.000 0.432 31 S N 0.398 115.900 115.700 -0.331 0.000 2.596 31 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 31 S C -0.847 173.664 174.600 -0.148 0.000 1.155 31 S CA -0.648 57.383 58.200 -0.282 0.000 0.827 31 S CB 0.197 63.230 63.200 -0.280 0.000 1.130 31 S HN 0.507 nan 8.310 nan 0.000 0.467 32 Y N 1.069 121.324 120.300 -0.075 0.000 4.135 32 Y HA -0.286 4.264 4.550 -0.000 0.000 0.208 32 Y C 1.545 177.415 175.900 -0.049 0.000 1.073 32 Y CA 1.930 60.008 58.100 -0.038 0.000 1.577 32 Y CB -1.472 36.990 38.460 0.003 0.000 1.497 32 Y HN 1.372 nan 8.280 nan 0.000 0.613 33 G N -1.488 107.335 108.800 0.038 0.000 2.159 33 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.170 33 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.170 33 G C 0.042 174.924 174.900 -0.030 0.000 1.007 33 G CA -0.003 45.104 45.100 0.012 0.000 0.672 33 G HN 0.559 nan 8.290 nan 0.000 0.507 34 N N -1.231 117.400 118.700 -0.115 0.000 3.513 34 N HA 0.734 5.474 4.740 -0.000 0.000 0.351 34 N C -1.136 174.212 175.510 -0.271 0.000 1.624 34 N CA -0.337 52.612 53.050 -0.167 0.000 0.712 34 N CB 1.633 40.019 38.487 -0.168 0.000 2.106 34 N HN 0.168 nan 8.380 nan 0.000 0.649 35 S N 0.734 116.240 115.700 -0.324 0.000 2.706 35 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 35 S C -1.387 173.015 174.600 -0.329 0.000 1.163 35 S CA -0.577 57.445 58.200 -0.297 0.000 1.042 35 S CB 0.404 63.578 63.200 -0.043 0.000 1.079 35 S HN 0.346 nan 8.310 nan 0.000 0.474 36 F N 2.486 122.286 119.950 -0.250 0.000 2.660 36 F HA 0.501 5.028 4.527 -0.000 0.000 0.342 36 F C 0.142 175.504 175.800 -0.730 0.000 1.195 36 F CA -1.057 56.721 58.000 -0.370 0.000 1.300 36 F CB -0.313 38.590 39.000 -0.162 0.000 1.616 36 F HN 0.426 nan 8.300 nan 0.000 0.592 37 M N 1.727 120.793 119.600 -0.890 0.000 2.508 37 M HA 0.472 4.952 4.480 -0.000 0.000 0.327 37 M C -1.003 174.514 176.300 -1.306 0.000 1.160 37 M CA -0.407 54.226 55.300 -1.112 0.000 0.980 37 M CB 1.199 32.945 32.600 -1.423 0.000 1.693 37 M HN 0.236 nan 8.290 nan 0.000 0.452 38 H N 1.845 120.484 119.070 -0.718 0.000 2.930 38 H HA 0.394 4.950 4.556 -0.000 0.000 0.371 38 H C -1.810 172.937 175.328 -0.968 0.000 1.169 38 H CA -0.487 55.148 56.048 -0.688 0.000 1.157 38 H CB 1.052 30.482 29.762 -0.553 0.000 1.789 38 H HN 0.774 nan 8.280 nan 0.000 0.547 39 W N 1.589 122.710 121.300 -0.299 0.000 2.632 39 W HA 0.465 5.125 4.660 -0.000 0.000 0.328 39 W C -1.020 175.344 176.519 -0.258 0.000 1.044 39 W CA -0.612 56.618 57.345 -0.191 0.000 1.225 39 W CB 1.202 30.659 29.460 -0.006 0.000 1.396 39 W HN 0.386 nan 8.180 nan 0.000 0.499 40 Y N 0.990 121.588 120.300 0.497 0.000 2.485 40 Y HA 0.348 4.898 4.550 -0.000 0.000 0.345 40 Y C -0.144 175.982 175.900 0.375 0.000 0.998 40 Y CA -1.611 56.708 58.100 0.365 0.000 1.059 40 Y CB 2.052 40.704 38.460 0.319 0.000 1.234 40 Y HN 0.323 nan 8.280 nan 0.000 0.461 41 Q N 3.018 123.049 119.800 0.385 0.000 2.394 41 Q HA 0.265 4.605 4.340 -0.000 0.000 0.259 41 Q C -1.248 174.803 176.000 0.085 0.000 1.021 41 Q CA -0.661 55.225 55.803 0.138 0.000 0.805 41 Q CB 1.112 29.950 28.738 0.167 0.000 1.226 41 Q HN 0.805 nan 8.270 nan 0.000 0.476 42 Q N 4.870 124.695 119.800 0.043 0.000 2.466 42 Q HA 0.268 4.608 4.340 -0.000 0.000 0.242 42 Q C -0.991 175.014 176.000 0.008 0.000 1.046 42 Q CA -0.372 55.479 55.803 0.079 0.000 0.841 42 Q CB 0.806 29.678 28.738 0.225 0.000 1.193 42 Q HN 0.485 nan 8.270 nan 0.000 0.508 43 K N 3.191 123.591 120.400 0.001 0.000 2.120 43 K HA 0.349 4.668 4.320 -0.000 0.000 0.245 43 K C -2.333 174.274 176.600 0.012 0.000 1.024 43 K CA -1.701 54.584 56.287 -0.004 0.000 0.906 43 K CB 0.184 32.688 32.500 0.007 0.000 1.051 43 K HN 0.444 nan 8.250 nan 0.000 0.491 44 P HA -0.091 nan 4.420 nan 0.000 0.264 44 P C 0.024 177.334 177.300 0.016 0.000 1.179 44 P CA 0.753 63.866 63.100 0.021 0.000 0.763 44 P CB 0.224 31.937 31.700 0.022 0.000 0.806 45 G N 1.405 110.216 108.800 0.018 0.000 2.422 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.301 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.301 45 G C -0.150 174.752 174.900 0.003 0.000 0.981 45 G CA 0.293 45.399 45.100 0.011 0.000 0.994 45 G HN 0.621 nan 8.290 nan 0.000 0.514 46 Q N -1.153 118.649 119.800 0.002 0.000 2.685 46 Q HA 0.534 4.874 4.340 -0.000 0.000 0.301 46 Q C -2.690 173.303 176.000 -0.012 0.000 0.924 46 Q CA -1.556 54.245 55.803 -0.004 0.000 0.755 46 Q CB 2.295 31.035 28.738 0.003 0.000 1.470 46 Q HN 0.251 nan 8.270 nan 0.000 0.434 47 P HA 0.426 nan 4.420 nan 0.000 0.283 47 P C -2.656 174.625 177.300 -0.031 0.000 1.278 47 P CA -1.591 61.481 63.100 -0.045 0.000 0.834 47 P CB 0.116 31.784 31.700 -0.054 0.000 1.150 48 P HA 0.134 nan 4.420 nan 0.000 0.267 48 P C -0.427 176.894 177.300 0.035 0.000 1.201 48 P CA 0.383 63.464 63.100 -0.031 0.000 0.775 48 P CB 0.307 31.874 31.700 -0.222 0.000 0.854 49 K N 2.345 122.833 120.400 0.147 0.000 2.463 49 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 49 K C -1.055 175.723 176.600 0.296 0.000 0.942 49 K CA -0.922 55.462 56.287 0.161 0.000 0.814 49 K CB 0.658 33.219 32.500 0.101 0.000 1.122 49 K HN 0.220 nan 8.250 nan 0.000 0.425 50 L N 5.608 127.014 121.223 0.306 0.000 2.453 50 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 50 L C -0.317 176.633 176.870 0.134 0.000 1.182 50 L CA 0.665 55.697 54.840 0.320 0.000 0.858 50 L CB 0.440 42.654 42.059 0.257 0.000 1.120 50 L HN 0.920 nan 8.230 nan 0.000 0.474 51 L N 4.633 125.906 121.223 0.082 0.000 2.675 51 L HA 0.379 4.719 4.340 -0.000 0.000 0.178 51 L C 0.014 176.903 176.870 0.031 0.000 1.135 51 L CA -0.069 54.752 54.840 -0.031 0.000 0.855 51 L CB 0.161 42.171 42.059 -0.082 0.000 1.235 51 L HN 0.428 nan 8.230 nan 0.000 0.499 52 I N 0.320 120.955 120.570 0.109 0.000 2.447 52 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 52 I C -1.307 174.878 176.117 0.114 0.000 1.023 52 I CA -0.849 60.513 61.300 0.104 0.000 1.083 52 I CB 1.842 39.962 38.000 0.199 0.000 1.245 52 I HN 0.042 nan 8.210 nan 0.000 0.434 53 Y N 4.129 124.484 120.300 0.090 0.000 2.328 53 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 53 Y C 0.470 176.414 175.900 0.074 0.000 1.008 53 Y CA -1.395 56.805 58.100 0.167 0.000 1.129 53 Y CB 0.950 39.487 38.460 0.129 0.000 1.185 53 Y HN 0.624 nan 8.280 nan 0.000 0.476 54 R N 3.264 123.762 120.500 -0.003 0.000 3.125 54 R HA -0.119 4.221 4.340 -0.000 0.000 0.258 54 R C 0.379 176.542 176.300 -0.230 0.000 0.968 54 R CA 0.455 56.468 56.100 -0.144 0.000 0.656 54 R CB -1.459 28.917 30.300 0.126 0.000 1.251 54 R HN 1.515 nan 8.270 nan 0.000 0.428 55 A N 0.257 122.866 122.820 -0.351 0.000 2.218 55 A HA -0.295 4.025 4.320 -0.000 0.000 0.275 55 A C 1.192 178.759 177.584 -0.029 0.000 1.351 55 A CA 2.061 53.987 52.037 -0.185 0.000 0.803 55 A CB -1.236 17.488 19.000 -0.461 0.000 1.058 55 A HN 1.637 nan 8.150 nan 0.000 0.358 56 S N -2.915 112.744 115.700 -0.069 0.000 1.593 56 S HA -0.020 4.450 4.470 -0.000 0.000 0.118 56 S C -0.110 174.389 174.600 -0.168 0.000 0.520 56 S CA 0.247 58.406 58.200 -0.068 0.000 1.569 56 S CB -0.506 62.671 63.200 -0.038 0.000 0.834 56 S HN 0.559 nan 8.310 nan 0.000 0.260 57 N N 2.604 121.081 118.700 -0.371 0.000 2.401 57 N HA 0.424 5.164 4.740 -0.000 0.000 0.255 57 N C -0.694 174.395 175.510 -0.702 0.000 1.110 57 N CA -0.159 52.508 53.050 -0.637 0.000 0.949 57 N CB 1.355 39.171 38.487 -1.119 0.000 1.110 57 N HN 0.502 nan 8.380 nan 0.000 0.490 58 L N 2.396 123.457 121.223 -0.271 0.000 2.452 58 L HA 0.127 4.467 4.340 -0.000 0.000 0.267 58 L C 0.513 177.428 176.870 0.075 0.000 1.188 58 L CA 0.015 54.808 54.840 -0.080 0.000 0.821 58 L CB 0.521 42.580 42.059 -0.000 0.000 1.102 58 L HN 0.437 nan 8.230 nan 0.000 0.470 59 E N 1.562 121.839 120.200 0.128 0.000 2.249 59 E HA 0.289 4.639 4.350 -0.000 0.000 0.280 59 E C -0.637 176.029 176.600 0.111 0.000 1.016 59 E CA -0.262 56.258 56.400 0.199 0.000 0.830 59 E CB 0.841 30.637 29.700 0.159 0.000 1.081 59 E HN 0.606 nan 8.360 nan 0.000 0.395 60 S N 3.147 118.914 115.700 0.111 0.000 2.519 60 S HA 0.429 4.898 4.470 -0.000 0.000 0.310 60 S C 0.969 175.598 174.600 0.048 0.000 1.201 60 S CA 0.078 58.320 58.200 0.070 0.000 1.179 60 S CB 0.167 63.403 63.200 0.060 0.000 1.104 60 S HN 0.914 nan 8.310 nan 0.000 0.527 61 G N 2.749 111.573 108.800 0.040 0.000 3.110 61 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.205 61 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.205 61 G C -0.116 174.797 174.900 0.021 0.000 1.019 61 G CA -0.454 44.664 45.100 0.029 0.000 0.826 61 G HN 0.607 nan 8.290 nan 0.000 0.481 62 I N 3.818 124.391 120.570 0.005 0.000 2.395 62 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 62 I C -1.554 174.601 176.117 0.064 0.000 1.023 62 I CA -2.704 58.577 61.300 -0.032 0.000 1.350 62 I CB 0.567 38.467 38.000 -0.168 0.000 1.409 62 I HN 0.036 nan 8.210 nan 0.000 0.507 63 P HA 0.168 nan 4.420 nan 0.000 0.274 63 P C 0.418 177.851 177.300 0.221 0.000 1.246 63 P CA -0.392 62.815 63.100 0.177 0.000 0.795 63 P CB 0.917 32.727 31.700 0.183 0.000 1.006 64 A N 1.769 124.663 122.820 0.123 0.000 2.084 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 64 A C 2.244 179.866 177.584 0.063 0.000 1.161 64 A CA 1.243 53.330 52.037 0.083 0.000 0.653 64 A CB -0.934 18.088 19.000 0.036 0.000 0.802 64 A HN 0.523 nan 8.150 nan 0.000 0.457 65 R N -1.115 119.410 120.500 0.042 0.000 2.162 65 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 65 R C 0.141 176.281 176.300 -0.265 0.000 1.129 65 R CA 1.450 57.450 56.100 -0.167 0.000 0.940 65 R CB -0.731 29.372 30.300 -0.329 0.000 0.875 65 R HN 0.529 nan 8.270 nan 0.000 0.437 66 F N 0.352 120.261 119.950 -0.068 0.000 2.435 66 F HA 0.140 4.667 4.527 -0.000 0.000 0.316 66 F C 0.626 176.366 175.800 -0.101 0.000 1.220 66 F CA -0.086 57.850 58.000 -0.106 0.000 1.241 66 F CB 0.715 39.669 39.000 -0.077 0.000 1.234 66 F HN 0.042 nan 8.300 nan 0.000 0.569 67 S N -1.164 114.568 115.700 0.053 0.000 2.709 67 S HA 0.556 5.026 4.470 -0.000 0.000 0.305 67 S C -0.804 173.755 174.600 -0.067 0.000 0.974 67 S CA -0.930 57.266 58.200 -0.007 0.000 0.837 67 S CB 0.417 63.599 63.200 -0.029 0.000 1.032 67 S HN 1.038 nan 8.310 nan 0.000 0.461 68 G N 0.566 109.355 108.800 -0.019 0.000 2.597 68 G HA2 0.919 4.879 3.960 -0.000 0.000 0.317 68 G HA3 0.919 4.879 3.960 -0.000 0.000 0.317 68 G C -0.484 174.461 174.900 0.076 0.000 1.230 68 G CA -0.374 44.739 45.100 0.022 0.000 0.996 68 G HN 1.918 nan 8.290 nan 0.000 0.490 69 S N -2.046 113.758 115.700 0.172 0.000 2.615 69 S HA 0.906 5.376 4.470 -0.000 0.000 0.268 69 S C -0.151 174.653 174.600 0.340 0.000 1.146 69 S CA 0.402 58.709 58.200 0.179 0.000 0.818 69 S CB 1.465 64.710 63.200 0.076 0.000 1.111 69 S HN 2.626 nan 8.310 nan 0.000 0.465 70 G N 0.214 109.148 108.800 0.223 0.000 2.302 70 G HA2 0.572 4.532 3.960 -0.000 0.000 0.276 70 G HA3 0.572 4.532 3.960 -0.000 0.000 0.276 70 G C -0.510 174.313 174.900 -0.127 0.000 1.316 70 G CA 0.500 45.592 45.100 -0.014 0.000 0.988 70 G HN 2.690 nan 8.290 nan 0.000 0.479 71 S N -2.250 113.004 115.700 -0.743 0.000 2.684 71 S HA 0.656 5.126 4.470 -0.000 0.000 0.268 71 S C 0.263 174.570 174.600 -0.490 0.000 0.982 71 S CA 0.681 58.690 58.200 -0.318 0.000 0.949 71 S CB 1.113 64.237 63.200 -0.127 0.000 1.213 71 S HN 2.423 nan 8.310 nan 0.000 0.468 72 R N 0.607 120.990 120.500 -0.194 0.000 3.844 72 R HA -0.246 4.094 4.340 -0.000 0.000 0.414 72 R C 1.368 177.555 176.300 -0.188 0.000 0.248 72 R CA 3.834 59.840 56.100 -0.157 0.000 1.320 72 R CB -2.140 28.066 30.300 -0.157 0.000 0.937 72 R HN 1.808 nan 8.270 nan 0.000 0.585 73 T N -2.796 111.609 114.554 -0.249 0.000 3.288 73 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 73 T C -0.920 173.622 174.700 -0.263 0.000 1.008 73 T CA -0.177 61.816 62.100 -0.179 0.000 0.929 73 T CB 0.207 69.037 68.868 -0.064 0.000 1.152 73 T HN 0.301 nan 8.240 nan 0.000 0.517 74 D N 1.134 121.202 120.400 -0.554 0.000 2.620 74 D HA 0.504 5.144 4.640 -0.000 0.000 0.252 74 D C -1.124 174.793 176.300 -0.640 0.000 1.207 74 D CA -0.212 53.550 54.000 -0.396 0.000 0.884 74 D CB 1.475 42.135 40.800 -0.233 0.000 1.262 74 D HN 0.282 nan 8.370 nan 0.000 0.552 75 F N 0.045 120.054 119.950 0.099 0.000 2.620 75 F HA 0.576 5.103 4.527 -0.000 0.000 0.320 75 F C 0.355 176.304 175.800 0.249 0.000 1.069 75 F CA -0.616 57.487 58.000 0.172 0.000 0.953 75 F CB 2.606 41.734 39.000 0.213 0.000 1.322 75 F HN -0.106 nan 8.300 nan 0.000 0.479 76 T N 2.381 117.185 114.554 0.416 0.000 3.105 76 T HA 0.364 4.714 4.350 -0.000 0.000 0.321 76 T C -1.725 172.839 174.700 -0.226 0.000 1.135 76 T CA -0.485 61.683 62.100 0.114 0.000 1.053 76 T CB 1.713 70.590 68.868 0.014 0.000 1.133 76 T HN 0.460 nan 8.240 nan 0.000 0.463 77 L N 3.627 124.357 121.223 -0.821 0.000 2.290 77 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 77 L C -0.207 176.312 176.870 -0.584 0.000 1.078 77 L CA 0.473 54.637 54.840 -1.125 0.000 0.815 77 L CB 0.729 41.640 42.059 -1.914 0.000 1.162 77 L HN 0.643 nan 8.230 nan 0.000 0.435 78 T N 7.004 121.314 114.554 -0.407 0.000 2.758 78 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 78 T C -0.095 174.381 174.700 -0.373 0.000 0.981 78 T CA -0.056 61.855 62.100 -0.314 0.000 0.965 78 T CB 0.460 69.204 68.868 -0.206 0.000 0.927 78 T HN 0.447 nan 8.240 nan 0.000 0.448 79 I N 4.031 124.342 120.570 -0.432 0.000 2.382 79 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 79 I C 0.034 175.922 176.117 -0.382 0.000 1.002 79 I CA -0.520 60.435 61.300 -0.576 0.000 1.135 79 I CB 1.148 38.773 38.000 -0.626 0.000 1.288 79 I HN 0.625 nan 8.210 nan 0.000 0.448 80 N N 7.410 125.901 118.700 -0.348 0.000 2.864 80 N HA 0.219 4.959 4.740 -0.000 0.000 0.247 80 N C -3.010 172.393 175.510 -0.178 0.000 1.071 80 N CA -0.899 52.019 53.050 -0.219 0.000 1.056 80 N CB 2.365 40.751 38.487 -0.169 0.000 1.661 80 N HN 0.224 nan 8.380 nan 0.000 0.570 81 P HA 0.109 nan 4.420 nan 0.000 0.281 81 P C 0.020 177.235 177.300 -0.142 0.000 1.286 81 P CA -0.113 62.915 63.100 -0.121 0.000 0.772 81 P CB 1.106 32.758 31.700 -0.080 0.000 0.862 82 V N 3.491 123.313 119.914 -0.153 0.000 2.726 82 V HA -0.145 3.975 4.120 -0.000 0.000 0.304 82 V C 0.995 177.033 176.094 -0.093 0.000 1.115 82 V CA 1.158 63.371 62.300 -0.145 0.000 1.264 82 V CB -0.572 31.187 31.823 -0.108 0.000 0.867 82 V HN 0.636 nan 8.190 nan 0.000 0.498 83 E N 3.423 123.581 120.200 -0.071 0.000 2.222 83 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 83 E C 0.700 177.294 176.600 -0.009 0.000 0.884 83 E CA 0.088 56.469 56.400 -0.033 0.000 0.764 83 E CB 1.758 31.449 29.700 -0.014 0.000 1.169 83 E HN 0.632 nan 8.360 nan 0.000 0.413 84 A N 4.001 126.810 122.820 -0.018 0.000 1.923 84 A HA -0.289 4.031 4.320 -0.000 0.000 0.222 84 A C 1.510 179.093 177.584 -0.002 0.000 1.258 84 A CA 2.497 54.520 52.037 -0.022 0.000 0.670 84 A CB -0.854 18.126 19.000 -0.033 0.000 0.834 84 A HN 0.805 nan 8.150 nan 0.000 0.470 85 D N -0.970 119.440 120.400 0.016 0.000 2.338 85 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 85 D C -0.186 176.161 176.300 0.078 0.000 1.095 85 D CA 0.723 54.744 54.000 0.035 0.000 0.888 85 D CB -0.360 40.464 40.800 0.040 0.000 0.899 85 D HN 0.409 nan 8.370 nan 0.000 0.525 86 D N 0.303 120.760 120.400 0.095 0.000 2.368 86 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 86 D C 0.208 176.623 176.300 0.193 0.000 1.112 86 D CA -0.202 53.909 54.000 0.185 0.000 0.834 86 D CB 1.120 42.030 40.800 0.183 0.000 0.953 86 D HN 0.075 nan 8.370 nan 0.000 0.505 87 V N 1.543 121.516 119.914 0.099 0.000 2.409 87 V HA 0.426 4.546 4.120 -0.000 0.000 0.270 87 V C 0.657 176.774 176.094 0.040 0.000 1.019 87 V CA 0.216 62.560 62.300 0.074 0.000 1.066 87 V CB -0.080 31.753 31.823 0.017 0.000 1.021 87 V HN 0.250 nan 8.190 nan 0.000 0.476 88 A N 4.654 127.483 122.820 0.015 0.000 2.573 88 A HA 0.819 5.138 4.320 -0.000 0.000 0.310 88 A C -0.378 177.053 177.584 -0.255 0.000 1.142 88 A CA -0.591 51.357 52.037 -0.149 0.000 0.620 88 A CB 1.232 20.076 19.000 -0.259 0.000 1.382 88 A HN 0.472 nan 8.150 nan 0.000 0.545 89 T N 0.828 115.168 114.554 -0.357 0.000 2.797 89 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 89 T C -1.591 172.810 174.700 -0.498 0.000 0.991 89 T CA 0.253 62.157 62.100 -0.327 0.000 0.979 89 T CB 0.467 69.189 68.868 -0.243 0.000 0.943 89 T HN 0.345 nan 8.240 nan 0.000 0.444 90 Y N 2.005 122.275 120.300 -0.050 0.000 2.345 90 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 90 Y C -0.546 175.467 175.900 0.188 0.000 0.959 90 Y CA -1.106 57.086 58.100 0.153 0.000 1.204 90 Y CB 0.740 39.319 38.460 0.198 0.000 1.135 90 Y HN 0.592 nan 8.280 nan 0.000 0.477 91 Y N 2.170 122.781 120.300 0.518 0.000 2.342 91 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 91 Y C 0.574 176.724 175.900 0.417 0.000 1.067 91 Y CA -1.338 57.046 58.100 0.474 0.000 1.128 91 Y CB 1.011 39.744 38.460 0.456 0.000 1.200 91 Y HN 0.680 nan 8.280 nan 0.000 0.464 92 c N 1.940 120.705 118.600 0.275 0.000 2.407 92 c HA 0.870 5.440 4.570 -0.000 0.000 0.366 92 c C -0.620 173.377 174.090 -0.156 0.000 1.213 92 c CA -0.584 55.508 56.329 -0.395 0.000 2.011 92 c CB 1.568 43.488 42.510 -0.983 0.000 2.306 92 c HN 0.874 nan 8.230 nan 0.000 0.527 93 Q N 1.087 120.666 119.800 -0.368 0.000 2.479 93 Q HA 0.469 4.809 4.340 -0.000 0.000 0.276 93 Q C -1.976 173.860 176.000 -0.273 0.000 0.989 93 Q CA -0.010 55.588 55.803 -0.342 0.000 0.864 93 Q CB 2.403 30.762 28.738 -0.631 0.000 1.444 93 Q HN 1.042 nan 8.270 nan 0.000 0.388 94 Q N 0.255 119.919 119.800 -0.227 0.000 2.399 94 Q HA 0.746 5.086 4.340 -0.000 0.000 0.276 94 Q C -0.854 175.002 176.000 -0.239 0.000 1.098 94 Q CA -0.504 55.195 55.803 -0.173 0.000 0.827 94 Q CB 2.018 30.671 28.738 -0.141 0.000 1.386 94 Q HN 0.532 nan 8.270 nan 0.000 0.443 95 S N 0.063 115.636 115.700 -0.211 0.000 2.694 95 S HA 0.267 4.737 4.470 -0.000 0.000 0.232 95 S C -0.393 174.061 174.600 -0.244 0.000 1.017 95 S CA -0.429 57.437 58.200 -0.558 0.000 1.139 95 S CB -0.354 62.423 63.200 -0.706 0.000 1.247 95 S HN 0.644 nan 8.310 nan 0.000 0.452 96 N N 2.203 120.922 118.700 0.032 0.000 2.414 96 N HA 0.174 4.914 4.740 -0.000 0.000 0.177 96 N C 0.029 175.593 175.510 0.091 0.000 1.062 96 N CA 0.487 53.720 53.050 0.305 0.000 0.890 96 N CB 0.400 39.029 38.487 0.237 0.000 1.070 96 N HN 0.767 nan 8.380 nan 0.000 0.454 97 E N -0.074 120.122 120.200 -0.007 0.000 2.292 97 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 97 E C -1.668 174.939 176.600 0.010 0.000 0.881 97 E CA -0.700 55.705 56.400 0.009 0.000 0.754 97 E CB 1.270 30.982 29.700 0.019 0.000 1.201 97 E HN 0.082 nan 8.360 nan 0.000 0.425 98 D N 3.995 124.438 120.400 0.071 0.000 2.350 98 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 98 D C -1.956 174.410 176.300 0.110 0.000 1.119 98 D CA -1.025 53.065 54.000 0.150 0.000 0.886 98 D CB 1.282 42.172 40.800 0.150 0.000 1.195 98 D HN 0.293 nan 8.370 nan 0.000 0.437 99 P HA 0.153 nan 4.420 nan 0.000 0.281 99 P C -0.546 176.915 177.300 0.269 0.000 1.249 99 P CA -0.405 62.822 63.100 0.212 0.000 0.810 99 P CB 0.651 32.434 31.700 0.139 0.000 1.008 100 Y N 0.713 121.034 120.300 0.035 0.000 2.652 100 Y HA 0.258 4.808 4.550 -0.000 0.000 0.344 100 Y C 1.431 177.376 175.900 0.074 0.000 1.254 100 Y CA 0.673 58.785 58.100 0.019 0.000 1.480 100 Y CB -0.208 38.256 38.460 0.007 0.000 1.345 100 Y HN 0.401 nan 8.280 nan 0.000 0.617 101 T N -0.299 114.348 114.554 0.156 0.000 2.942 101 T HA 0.670 5.020 4.350 -0.000 0.000 0.327 101 T C -1.046 173.730 174.700 0.126 0.000 1.360 101 T CA -0.984 61.250 62.100 0.223 0.000 1.055 101 T CB 1.154 70.109 68.868 0.144 0.000 1.261 101 T HN 0.190 nan 8.240 nan 0.000 0.485 102 F N 0.408 120.411 119.950 0.089 0.000 2.611 102 F HA 0.867 5.394 4.527 -0.000 0.000 0.374 102 F C 1.222 177.099 175.800 0.129 0.000 1.110 102 F CA -0.658 57.409 58.000 0.111 0.000 1.090 102 F CB 0.906 39.958 39.000 0.086 0.000 1.388 102 F HN 0.995 nan 8.300 nan 0.000 0.501 103 G N -1.005 108.047 108.800 0.420 0.000 2.491 103 G HA2 0.444 4.404 3.960 -0.000 0.000 0.327 103 G HA3 0.444 4.404 3.960 -0.000 0.000 0.327 103 G C 0.614 175.755 174.900 0.402 0.000 1.189 103 G CA -0.447 44.848 45.100 0.325 0.000 0.956 103 G HN 0.887 nan 8.290 nan 0.000 0.491 104 G N -1.087 107.880 108.800 0.277 0.000 2.776 104 G HA2 0.454 4.414 3.960 -0.000 0.000 0.209 104 G HA3 0.454 4.414 3.960 -0.000 0.000 0.209 104 G C 1.123 176.138 174.900 0.192 0.000 1.145 104 G CA 0.996 46.243 45.100 0.245 0.000 0.791 104 G HN 1.863 nan 8.290 nan 0.000 0.530 105 G N -1.322 107.571 108.800 0.156 0.000 2.888 105 G HA2 0.049 4.009 3.960 -0.000 0.000 0.441 105 G HA3 0.049 4.009 3.960 -0.000 0.000 0.441 105 G C -0.394 174.418 174.900 -0.146 0.000 1.461 105 G CA -0.104 44.774 45.100 -0.371 0.000 0.897 105 G HN 0.833 nan 8.290 nan 0.000 0.547 106 T N 0.308 114.769 114.554 -0.155 0.000 3.172 106 T HA 0.462 4.811 4.350 -0.000 0.000 0.320 106 T C -0.187 174.526 174.700 0.022 0.000 1.085 106 T CA -0.483 61.620 62.100 0.005 0.000 1.052 106 T CB 1.637 70.573 68.868 0.113 0.000 1.107 106 T HN 0.789 nan 8.240 nan 0.000 0.458 107 K N 3.587 123.998 120.400 0.019 0.000 2.285 107 K HA 0.496 4.816 4.320 -0.000 0.000 0.286 107 K C -0.507 176.152 176.600 0.099 0.000 1.072 107 K CA -0.737 55.572 56.287 0.037 0.000 0.913 107 K CB 0.343 32.858 32.500 0.025 0.000 1.067 107 K HN 0.377 nan 8.250 nan 0.000 0.479 108 L N 4.619 125.938 121.223 0.160 0.000 2.276 108 L HA 0.326 4.666 4.340 -0.000 0.000 0.286 108 L C -0.608 176.340 176.870 0.130 0.000 1.061 108 L CA 0.301 55.251 54.840 0.183 0.000 0.807 108 L CB 0.954 43.224 42.059 0.351 0.000 1.177 108 L HN 0.810 nan 8.230 nan 0.000 0.429 109 E N 4.501 124.764 120.200 0.106 0.000 2.299 109 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 109 E C -1.352 175.299 176.600 0.086 0.000 0.911 109 E CA -1.006 55.457 56.400 0.105 0.000 0.789 109 E CB 1.985 31.776 29.700 0.153 0.000 1.246 109 E HN 0.594 nan 8.360 nan 0.000 0.427 110 I N 1.139 121.752 120.570 0.072 0.000 2.525 110 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 110 I C -1.097 175.069 176.117 0.082 0.000 0.992 110 I CA -0.711 60.614 61.300 0.041 0.000 1.162 110 I CB 1.367 39.355 38.000 -0.020 0.000 1.332 110 I HN 0.531 nan 8.210 nan 0.000 0.458 111 K N 6.926 127.361 120.400 0.058 0.000 2.201 111 K HA 0.542 4.862 4.320 -0.000 0.000 0.278 111 K C -0.367 176.203 176.600 -0.050 0.000 1.027 111 K CA -0.621 55.720 56.287 0.091 0.000 0.909 111 K CB 1.568 34.116 32.500 0.081 0.000 1.062 111 K HN 0.586 nan 8.250 nan 0.000 0.465 112 R N 0.894 121.289 120.500 -0.176 0.000 3.041 112 R HA 0.635 4.975 4.340 -0.000 0.000 0.254 112 R C -1.602 174.570 176.300 -0.213 0.000 1.244 112 R CA -0.714 55.201 56.100 -0.308 0.000 1.023 112 R CB 1.375 31.331 30.300 -0.573 0.000 1.332 112 R HN 0.632 nan 8.270 nan 0.000 0.463 113 A N 1.323 124.029 122.820 -0.189 0.000 2.288 113 A HA 0.367 4.687 4.320 -0.000 0.000 0.320 113 A C -0.835 176.756 177.584 0.011 0.000 1.217 113 A CA -0.735 51.280 52.037 -0.036 0.000 0.840 113 A CB 0.634 19.623 19.000 -0.017 0.000 1.179 113 A HN 0.716 nan 8.150 nan 0.000 0.504 114 D N 0.742 121.253 120.400 0.187 0.000 2.505 114 D HA 0.260 4.900 4.640 -0.000 0.000 0.229 114 D C 0.235 176.667 176.300 0.220 0.000 1.215 114 D CA 1.750 55.935 54.000 0.309 0.000 0.880 114 D CB 0.505 41.457 40.800 0.254 0.000 1.228 114 D HN 0.841 nan 8.370 nan 0.000 0.497 115 A N 0.519 123.522 122.820 0.306 0.000 2.500 115 A HA 0.550 4.870 4.320 -0.000 0.000 0.288 115 A C -0.308 177.458 177.584 0.303 0.000 1.045 115 A CA -0.444 51.734 52.037 0.234 0.000 0.830 115 A CB 1.044 20.148 19.000 0.173 0.000 1.337 115 A HN 0.596 nan 8.150 nan 0.000 0.400 116 A N 4.343 127.306 122.820 0.238 0.000 2.531 116 A HA 0.571 4.891 4.320 -0.000 0.000 0.236 116 A C -1.989 175.718 177.584 0.206 0.000 1.062 116 A CA -0.551 51.628 52.037 0.238 0.000 0.760 116 A CB -0.441 18.649 19.000 0.151 0.000 0.995 116 A HN 0.590 nan 8.150 nan 0.000 0.501 117 P HA 0.145 nan 4.420 nan 0.000 0.276 117 P C -0.493 176.878 177.300 0.118 0.000 1.235 117 P CA 0.028 63.237 63.100 0.181 0.000 0.772 117 P CB 0.556 32.263 31.700 0.012 0.000 0.871 118 T N 3.208 117.844 114.554 0.137 0.000 2.775 118 T HA 0.196 4.545 4.350 -0.000 0.000 0.287 118 T C 0.663 175.425 174.700 0.103 0.000 0.909 118 T CA -0.194 61.965 62.100 0.099 0.000 1.081 118 T CB -0.237 68.688 68.868 0.095 0.000 0.891 118 T HN 0.118 nan 8.240 nan 0.000 0.544 119 V N 3.713 123.663 119.914 0.060 0.000 2.904 119 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 119 V C 0.390 176.504 176.094 0.033 0.000 1.067 119 V CA -0.624 61.700 62.300 0.039 0.000 1.044 119 V CB 1.445 33.252 31.823 -0.026 0.000 1.050 119 V HN 1.056 nan 8.190 nan 0.000 0.475 120 S N 3.239 118.957 115.700 0.029 0.000 2.548 120 S HA 0.699 5.169 4.470 -0.000 0.000 0.278 120 S C -1.139 173.340 174.600 -0.203 0.000 1.150 120 S CA -0.615 57.536 58.200 -0.082 0.000 0.907 120 S CB 1.350 64.645 63.200 0.158 0.000 1.108 120 S HN 0.702 nan 8.310 nan 0.000 0.459 121 I N 2.217 122.454 120.570 -0.556 0.000 2.608 121 I HA 0.808 4.978 4.170 -0.000 0.000 0.295 121 I C -1.994 173.605 176.117 -0.864 0.000 1.049 121 I CA -1.215 59.833 61.300 -0.421 0.000 1.063 121 I CB 1.518 39.420 38.000 -0.164 0.000 1.248 121 I HN 0.763 nan 8.210 nan 0.000 0.424 122 F N 5.742 125.558 119.950 -0.224 0.000 2.569 122 F HA 0.511 5.038 4.527 -0.000 0.000 0.312 122 F C -2.493 173.057 175.800 -0.416 0.000 1.109 122 F CA -2.514 55.282 58.000 -0.340 0.000 0.919 122 F CB 1.348 40.209 39.000 -0.231 0.000 1.211 122 F HN 0.178 nan 8.300 nan 0.000 0.446 123 P HA 0.240 nan 4.420 nan 0.000 0.281 123 P C -2.527 174.730 177.300 -0.071 0.000 1.286 123 P CA -1.176 61.721 63.100 -0.339 0.000 0.772 123 P CB 0.200 31.661 31.700 -0.397 0.000 0.862 124 P HA -0.113 nan 4.420 nan 0.000 0.257 124 P C 0.671 177.902 177.300 -0.115 0.000 1.153 124 P CA 0.840 63.864 63.100 -0.127 0.000 0.762 124 P CB 0.222 31.767 31.700 -0.258 0.000 0.743 125 S N 2.939 118.584 115.700 -0.091 0.000 2.650 125 S HA 0.014 4.484 4.470 -0.000 0.000 0.251 125 S C 1.782 176.333 174.600 -0.081 0.000 1.325 125 S CA 0.431 58.592 58.200 -0.067 0.000 0.967 125 S CB 0.042 63.208 63.200 -0.056 0.000 1.000 125 S HN 0.514 nan 8.310 nan 0.000 0.584 126 S N 0.507 116.174 115.700 -0.055 0.000 2.349 126 S HA -0.157 4.313 4.470 -0.000 0.000 0.216 126 S C 1.767 176.329 174.600 -0.064 0.000 1.033 126 S CA 1.461 59.630 58.200 -0.052 0.000 1.021 126 S CB -1.176 62.007 63.200 -0.030 0.000 0.968 126 S HN 0.834 nan 8.310 nan 0.000 0.426 127 E N 0.848 121.016 120.200 -0.054 0.000 2.401 127 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 127 E C 2.254 178.815 176.600 -0.066 0.000 1.023 127 E CA 0.511 56.880 56.400 -0.052 0.000 0.859 127 E CB -0.134 29.542 29.700 -0.040 0.000 0.780 127 E HN 0.719 nan 8.360 nan 0.000 0.523 128 Q N 0.039 119.787 119.800 -0.086 0.000 2.245 128 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 128 Q C 1.969 177.896 176.000 -0.122 0.000 0.955 128 Q CA 0.532 56.275 55.803 -0.100 0.000 0.870 128 Q CB 0.213 28.881 28.738 -0.116 0.000 0.945 128 Q HN 0.368 nan 8.270 nan 0.000 0.461 129 L N -0.287 120.850 121.223 -0.144 0.000 2.209 129 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 129 L C 1.686 178.501 176.870 -0.091 0.000 1.094 129 L CA 0.839 55.584 54.840 -0.158 0.000 0.790 129 L CB -0.094 41.844 42.059 -0.201 0.000 0.932 129 L HN 0.007 nan 8.230 nan 0.000 0.447 130 T N -0.807 113.703 114.554 -0.073 0.000 3.650 130 T HA -0.023 4.327 4.350 -0.000 0.000 0.254 130 T C 1.421 176.096 174.700 -0.042 0.000 1.130 130 T CA 0.541 62.612 62.100 -0.048 0.000 0.984 130 T CB -0.127 68.717 68.868 -0.040 0.000 1.039 130 T HN 0.209 nan 8.240 nan 0.000 0.586 131 S N -0.214 115.457 115.700 -0.048 0.000 2.727 131 S HA 0.449 4.919 4.470 -0.000 0.000 0.249 131 S C 1.353 175.933 174.600 -0.033 0.000 1.079 131 S CA 0.139 58.315 58.200 -0.040 0.000 0.912 131 S CB 0.908 64.080 63.200 -0.046 0.000 0.861 131 S HN 0.616 nan 8.310 nan 0.000 0.484 132 G N 1.030 109.807 108.800 -0.038 0.000 2.309 132 G HA2 0.272 4.232 3.960 -0.000 0.000 0.183 132 G HA3 0.272 4.232 3.960 -0.000 0.000 0.183 132 G C -0.027 174.855 174.900 -0.029 0.000 1.063 132 G CA -0.247 44.838 45.100 -0.026 0.000 0.768 132 G HN 0.911 nan 8.290 nan 0.000 0.490 133 G N -1.394 107.377 108.800 -0.048 0.000 2.691 133 G HA2 0.892 4.852 3.960 -0.000 0.000 0.298 133 G HA3 0.892 4.852 3.960 -0.000 0.000 0.298 133 G C -0.527 174.318 174.900 -0.091 0.000 1.471 133 G CA 0.529 45.598 45.100 -0.053 0.000 0.912 133 G HN 1.779 nan 8.290 nan 0.000 0.553 134 A N 0.381 123.150 122.820 -0.085 0.000 2.340 134 A HA 0.944 5.264 4.320 -0.000 0.000 0.331 134 A C -0.014 177.492 177.584 -0.130 0.000 1.140 134 A CA -0.684 51.273 52.037 -0.132 0.000 0.801 134 A CB 1.683 20.670 19.000 -0.023 0.000 1.234 134 A HN 1.450 nan 8.150 nan 0.000 0.469 135 S N 0.591 116.193 115.700 -0.163 0.000 2.461 135 S HA 0.320 4.790 4.470 -0.000 0.000 0.245 135 S C -0.951 173.558 174.600 -0.150 0.000 1.039 135 S CA -0.478 57.624 58.200 -0.163 0.000 1.077 135 S CB 1.083 64.211 63.200 -0.120 0.000 1.171 135 S HN 0.692 nan 8.310 nan 0.000 0.433 136 V N 3.176 122.970 119.914 -0.200 0.000 2.465 136 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 136 V C 0.159 176.318 176.094 0.108 0.000 1.045 136 V CA -0.564 61.703 62.300 -0.056 0.000 0.938 136 V CB 1.504 33.303 31.823 -0.039 0.000 0.986 136 V HN 0.609 nan 8.190 nan 0.000 0.467 137 V N 4.069 124.074 119.914 0.153 0.000 2.483 137 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 137 V C -0.145 176.033 176.094 0.141 0.000 1.035 137 V CA -0.389 61.968 62.300 0.095 0.000 0.896 137 V CB 1.710 33.398 31.823 -0.226 0.000 0.986 137 V HN 1.035 nan 8.190 nan 0.000 0.447 138 c N 6.181 124.794 118.600 0.022 0.000 2.441 138 c HA 0.735 5.305 4.570 -0.000 0.000 0.318 138 c C -1.023 173.003 174.090 -0.106 0.000 1.222 138 c CA -0.651 55.628 56.329 -0.083 0.000 1.474 138 c CB 0.474 42.803 42.510 -0.302 0.000 2.125 138 c HN 0.679 nan 8.230 nan 0.000 0.479 139 F N 5.735 125.777 119.950 0.153 0.000 2.426 139 F HA 0.625 5.151 4.527 -0.000 0.000 0.348 139 F C -0.131 175.709 175.800 0.066 0.000 1.124 139 F CA -0.971 57.097 58.000 0.114 0.000 1.008 139 F CB 1.504 40.607 39.000 0.172 0.000 1.139 139 F HN 0.282 nan 8.300 nan 0.000 0.452 140 L N 4.854 126.255 121.223 0.296 0.000 2.283 140 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 140 L C -0.159 176.907 176.870 0.327 0.000 1.033 140 L CA -0.096 54.877 54.840 0.222 0.000 0.848 140 L CB 0.305 42.425 42.059 0.101 0.000 1.226 140 L HN 0.520 nan 8.230 nan 0.000 0.429 141 N N 2.672 121.528 118.700 0.261 0.000 2.443 141 N HA 0.364 5.104 4.740 -0.000 0.000 0.293 141 N C -0.679 174.943 175.510 0.186 0.000 1.159 141 N CA -1.011 52.139 53.050 0.168 0.000 0.904 141 N CB 0.894 39.420 38.487 0.066 0.000 1.214 141 N HN 0.480 nan 8.380 nan 0.000 0.513 142 N N 1.287 120.008 118.700 0.034 0.000 2.705 142 N HA -0.225 4.515 4.740 -0.000 0.000 0.302 142 N C -1.201 174.385 175.510 0.127 0.000 1.168 142 N CA 1.129 54.178 53.050 -0.001 0.000 0.760 142 N CB -1.261 37.235 38.487 0.015 0.000 0.986 142 N HN 0.407 nan 8.380 nan 0.000 0.568 143 F N -1.026 118.996 119.950 0.119 0.000 2.726 143 F HA 0.870 5.397 4.527 -0.000 0.000 0.324 143 F C -0.845 175.139 175.800 0.307 0.000 1.140 143 F CA -1.559 56.517 58.000 0.127 0.000 0.964 143 F CB 1.296 40.263 39.000 -0.055 0.000 1.399 143 F HN 0.143 nan 8.300 nan 0.000 0.491 144 Y N -0.084 120.565 120.300 0.582 0.000 2.598 144 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 144 Y C -3.173 173.115 175.900 0.648 0.000 1.196 144 Y CA -1.786 56.632 58.100 0.531 0.000 1.145 144 Y CB 1.873 40.510 38.460 0.294 0.000 1.349 144 Y HN 0.460 nan 8.280 nan 0.000 0.469 145 P HA 0.186 nan 4.420 nan 0.000 0.275 145 P C 0.149 177.448 177.300 -0.002 0.000 1.270 145 P CA -0.060 62.717 63.100 -0.537 0.000 0.791 145 P CB 0.790 32.250 31.700 -0.400 0.000 1.089 146 K N 0.421 120.653 120.400 -0.280 0.000 2.000 146 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 146 K C 0.466 177.026 176.600 -0.065 0.000 1.053 146 K CA 1.771 57.714 56.287 -0.573 0.000 0.946 146 K CB -0.800 31.215 32.500 -0.809 0.000 0.723 146 K HN 0.531 nan 8.250 nan 0.000 0.446 147 D N 0.585 120.954 120.400 -0.051 0.000 2.472 147 D HA 0.037 4.677 4.640 -0.000 0.000 0.248 147 D C -0.433 175.963 176.300 0.161 0.000 1.174 147 D CA 0.459 54.489 54.000 0.050 0.000 0.883 147 D CB 0.275 41.077 40.800 0.002 0.000 1.149 147 D HN 0.273 nan 8.370 nan 0.000 0.488 148 I N 2.768 123.434 120.570 0.159 0.000 3.279 148 I HA 0.429 4.599 4.170 -0.000 0.000 0.315 148 I C -1.660 174.488 176.117 0.052 0.000 1.187 148 I CA -1.038 60.262 61.300 -0.000 0.000 0.953 148 I CB 2.109 39.824 38.000 -0.475 0.000 1.279 148 I HN 0.405 nan 8.210 nan 0.000 0.465 149 N N 3.068 121.749 118.700 -0.032 0.000 2.454 149 N HA 0.415 5.154 4.740 -0.000 0.000 0.291 149 N C -2.084 173.381 175.510 -0.074 0.000 1.079 149 N CA -0.210 52.835 53.050 -0.008 0.000 0.893 149 N CB 2.283 40.779 38.487 0.015 0.000 1.512 149 N HN 0.304 nan 8.380 nan 0.000 0.497 150 V N 2.878 122.743 119.914 -0.082 0.000 2.555 150 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 150 V C -0.091 175.948 176.094 -0.092 0.000 1.038 150 V CA -0.660 61.554 62.300 -0.143 0.000 0.887 150 V CB 1.878 33.573 31.823 -0.213 0.000 0.991 150 V HN 0.537 nan 8.190 nan 0.000 0.434 151 K N 2.908 123.233 120.400 -0.124 0.000 2.541 151 K HA 0.398 4.718 4.320 -0.000 0.000 0.250 151 K C -1.811 174.756 176.600 -0.055 0.000 0.950 151 K CA -0.504 55.763 56.287 -0.033 0.000 0.805 151 K CB 1.591 34.084 32.500 -0.011 0.000 1.166 151 K HN 0.662 nan 8.250 nan 0.000 0.430 152 W N 3.859 125.161 121.300 0.003 0.000 2.358 152 W HA 0.280 4.940 4.660 -0.000 0.000 0.307 152 W C 0.132 176.653 176.519 0.004 0.000 1.203 152 W CA -0.359 56.995 57.345 0.015 0.000 1.279 152 W CB 0.943 30.419 29.460 0.027 0.000 1.264 152 W HN 0.157 nan 8.180 nan 0.000 0.474 153 K N 4.846 125.394 120.400 0.245 0.000 2.293 153 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 153 K C -0.780 175.887 176.600 0.113 0.000 1.010 153 K CA -0.764 55.601 56.287 0.130 0.000 0.875 153 K CB 1.261 33.792 32.500 0.052 0.000 1.106 153 K HN 0.470 nan 8.250 nan 0.000 0.450 154 I N 3.968 124.546 120.570 0.014 0.000 2.502 154 I HA 0.149 4.319 4.170 -0.000 0.000 0.276 154 I C -1.306 174.707 176.117 -0.173 0.000 1.057 154 I CA -0.210 60.992 61.300 -0.163 0.000 1.163 154 I CB 0.299 38.146 38.000 -0.255 0.000 1.288 154 I HN 0.731 nan 8.210 nan 0.000 0.479 155 D N 5.326 125.632 120.400 -0.158 0.000 2.800 155 D HA -0.126 4.514 4.640 -0.000 0.000 0.248 155 D C 1.037 177.306 176.300 -0.052 0.000 1.091 155 D CA 1.385 55.324 54.000 -0.102 0.000 0.746 155 D CB -1.182 39.581 40.800 -0.061 0.000 1.062 155 D HN 1.053 nan 8.370 nan 0.000 0.431 156 G N -0.410 108.366 108.800 -0.041 0.000 2.300 156 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.267 156 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.267 156 G C 0.557 175.451 174.900 -0.009 0.000 0.980 156 G CA 0.853 45.941 45.100 -0.021 0.000 0.635 156 G HN 1.023 nan 8.290 nan 0.000 0.552 157 S N 0.457 116.149 115.700 -0.013 0.000 2.452 157 S HA 0.444 4.914 4.470 -0.000 0.000 0.284 157 S C 0.293 174.900 174.600 0.012 0.000 1.171 157 S CA -0.067 58.132 58.200 -0.002 0.000 1.064 157 S CB 0.972 64.169 63.200 -0.005 0.000 0.967 157 S HN 0.442 nan 8.310 nan 0.000 0.484 158 E N 3.721 123.936 120.200 0.026 0.000 2.220 158 E HA 0.076 4.426 4.350 -0.000 0.000 0.272 158 E C -0.222 176.409 176.600 0.051 0.000 1.099 158 E CA -0.378 56.052 56.400 0.050 0.000 0.907 158 E CB 0.382 30.106 29.700 0.041 0.000 1.022 158 E HN 0.357 nan 8.360 nan 0.000 0.428 159 R N 3.218 123.767 120.500 0.082 0.000 2.265 159 R HA 0.080 4.420 4.340 -0.000 0.000 0.314 159 R C 0.603 176.950 176.300 0.079 0.000 1.053 159 R CA 0.065 56.198 56.100 0.055 0.000 0.931 159 R CB 0.807 31.125 30.300 0.029 0.000 1.024 159 R HN 0.608 nan 8.270 nan 0.000 0.457 160 Q N 1.703 121.531 119.800 0.047 0.000 2.394 160 Q HA 0.152 4.492 4.340 -0.000 0.000 0.218 160 Q C -0.303 175.719 176.000 0.038 0.000 0.907 160 Q CA 0.480 56.315 55.803 0.053 0.000 0.919 160 Q CB 0.410 29.172 28.738 0.041 0.000 1.051 160 Q HN 0.476 nan 8.270 nan 0.000 0.538 161 N N -0.096 118.611 118.700 0.013 0.000 2.472 161 N HA 0.347 5.087 4.740 -0.000 0.000 0.277 161 N C 0.502 175.994 175.510 -0.031 0.000 1.081 161 N CA 1.087 54.136 53.050 -0.002 0.000 0.973 161 N CB 1.283 39.767 38.487 -0.006 0.000 1.105 161 N HN 0.308 nan 8.380 nan 0.000 0.470 162 G N 0.217 109.000 108.800 -0.028 0.000 2.218 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 162 G C -0.185 174.688 174.900 -0.045 0.000 0.994 162 G CA -0.247 44.817 45.100 -0.061 0.000 0.637 162 G HN 0.495 nan 8.290 nan 0.000 0.505 163 V N 1.835 121.752 119.914 0.006 0.000 2.434 163 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 163 V C 0.708 176.838 176.094 0.060 0.000 1.005 163 V CA 0.771 63.110 62.300 0.066 0.000 1.089 163 V CB 1.064 32.947 31.823 0.100 0.000 0.978 163 V HN 0.463 nan 8.190 nan 0.000 0.474 164 L N 7.155 128.416 121.223 0.064 0.000 2.319 164 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 164 L C 0.132 177.025 176.870 0.038 0.000 1.005 164 L CA -0.116 54.754 54.840 0.051 0.000 0.828 164 L CB 0.917 42.997 42.059 0.035 0.000 1.227 164 L HN 0.648 nan 8.230 nan 0.000 0.415 165 N N 2.789 121.504 118.700 0.025 0.000 2.472 165 N HA 0.584 5.324 4.740 -0.000 0.000 0.289 165 N C -1.170 174.313 175.510 -0.045 0.000 1.156 165 N CA -0.733 52.265 53.050 -0.087 0.000 0.940 165 N CB 1.833 40.299 38.487 -0.035 0.000 1.200 165 N HN 0.375 nan 8.380 nan 0.000 0.511 166 S N 0.479 116.057 115.700 -0.204 0.000 2.586 166 S HA 0.280 4.750 4.470 -0.000 0.000 0.296 166 S C -2.006 172.534 174.600 -0.100 0.000 1.120 166 S CA -0.666 57.536 58.200 0.003 0.000 0.927 166 S CB 0.593 63.821 63.200 0.046 0.000 1.114 166 S HN 0.519 nan 8.310 nan 0.000 0.453 167 W N 2.172 123.528 121.300 0.095 0.000 2.820 167 W HA 0.589 5.249 4.660 -0.000 0.000 0.350 167 W C 0.002 176.574 176.519 0.088 0.000 1.116 167 W CA -0.603 56.803 57.345 0.101 0.000 1.146 167 W CB 1.891 31.395 29.460 0.073 0.000 1.433 167 W HN 0.719 nan 8.180 nan 0.000 0.561 168 T N -0.925 113.830 114.554 0.335 0.000 2.841 168 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 168 T C -0.328 174.524 174.700 0.253 0.000 1.000 168 T CA -0.746 61.481 62.100 0.212 0.000 0.977 168 T CB 1.840 70.771 68.868 0.106 0.000 0.979 168 T HN 0.258 nan 8.240 nan 0.000 0.446 169 D N 2.329 122.837 120.400 0.181 0.000 2.419 169 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 169 D C 0.493 176.829 176.300 0.061 0.000 1.165 169 D CA 0.104 54.209 54.000 0.175 0.000 0.882 169 D CB 0.524 41.380 40.800 0.094 0.000 1.201 169 D HN 0.714 nan 8.370 nan 0.000 0.443 170 Q N 0.846 120.596 119.800 -0.083 0.000 2.304 170 Q HA -0.104 4.236 4.340 -0.000 0.000 0.315 170 Q C 0.008 175.868 176.000 -0.233 0.000 1.075 170 Q CA 0.313 55.819 55.803 -0.495 0.000 0.988 170 Q CB 0.468 28.907 28.738 -0.497 0.000 1.146 170 Q HN 0.346 nan 8.270 nan 0.000 0.383 171 D N 0.585 120.841 120.400 -0.240 0.000 2.278 171 D HA -0.082 4.558 4.640 -0.000 0.000 0.240 171 D C 0.636 176.871 176.300 -0.108 0.000 1.347 171 D CA 1.049 54.966 54.000 -0.139 0.000 0.945 171 D CB 0.612 41.332 40.800 -0.134 0.000 1.175 171 D HN 0.536 nan 8.370 nan 0.000 0.519 172 S N -1.427 114.230 115.700 -0.072 0.000 2.524 172 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 172 S C 1.415 175.988 174.600 -0.046 0.000 1.040 172 S CA 0.097 58.268 58.200 -0.048 0.000 0.915 172 S CB -0.059 63.127 63.200 -0.024 0.000 0.831 172 S HN 0.617 nan 8.310 nan 0.000 0.492 173 K N 2.282 122.650 120.400 -0.054 0.000 2.161 173 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 173 K C 0.921 177.483 176.600 -0.063 0.000 1.035 173 K CA 1.314 57.573 56.287 -0.047 0.000 0.970 173 K CB -0.552 31.924 32.500 -0.039 0.000 0.866 173 K HN 0.335 nan 8.250 nan 0.000 0.461 174 D N 0.581 120.935 120.400 -0.076 0.000 2.340 174 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 174 D C -0.622 175.598 176.300 -0.133 0.000 1.081 174 D CA -0.050 53.897 54.000 -0.089 0.000 0.842 174 D CB 0.372 41.129 40.800 -0.072 0.000 0.934 174 D HN 0.200 nan 8.370 nan 0.000 0.511 175 S N -0.399 115.214 115.700 -0.146 0.000 3.336 175 S HA -0.196 4.274 4.470 -0.000 0.000 0.362 175 S C 0.689 175.129 174.600 -0.267 0.000 0.941 175 S CA 0.898 58.977 58.200 -0.203 0.000 1.297 175 S CB -2.480 60.609 63.200 -0.185 0.000 0.915 175 S HN 0.778 nan 8.310 nan 0.000 0.527 176 T N -2.413 111.984 114.554 -0.261 0.000 2.861 176 T HA 0.824 5.174 4.350 -0.000 0.000 0.265 176 T C -0.536 173.892 174.700 -0.454 0.000 1.104 176 T CA -0.588 61.377 62.100 -0.224 0.000 0.987 176 T CB 0.706 69.492 68.868 -0.137 0.000 2.051 176 T HN 0.273 nan 8.240 nan 0.000 0.570 177 Y N -1.112 118.985 120.300 -0.339 0.000 2.604 177 Y HA 0.619 5.169 4.550 -0.000 0.000 0.331 177 Y C -0.677 174.625 175.900 -0.996 0.000 1.158 177 Y CA -0.889 56.860 58.100 -0.585 0.000 1.056 177 Y CB 2.492 40.542 38.460 -0.684 0.000 1.330 177 Y HN 0.894 nan 8.280 nan 0.000 0.457 178 S N 3.140 118.642 115.700 -0.332 0.000 2.556 178 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 178 S C -1.452 173.235 174.600 0.146 0.000 1.135 178 S CA -0.873 57.264 58.200 -0.105 0.000 0.858 178 S CB 2.279 65.451 63.200 -0.045 0.000 1.114 178 S HN 0.644 nan 8.310 nan 0.000 0.468 179 M N 1.902 121.655 119.600 0.254 0.000 2.531 179 M HA 0.698 5.178 4.480 -0.000 0.000 0.286 179 M C -1.476 174.887 176.300 0.106 0.000 1.232 179 M CA -0.318 55.004 55.300 0.036 0.000 0.877 179 M CB 2.141 34.637 32.600 -0.172 0.000 1.726 179 M HN 0.678 nan 8.290 nan 0.000 0.463 180 S N 1.848 117.590 115.700 0.070 0.000 2.566 180 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 180 S C -1.338 173.290 174.600 0.047 0.000 1.083 180 S CA -0.365 57.974 58.200 0.231 0.000 0.978 180 S CB 2.152 65.591 63.200 0.399 0.000 1.073 180 S HN 0.835 nan 8.310 nan 0.000 0.491 181 S N 0.830 116.571 115.700 0.067 0.000 2.607 181 S HA 0.856 5.326 4.470 -0.000 0.000 0.273 181 S C -1.793 172.976 174.600 0.282 0.000 1.148 181 S CA -0.379 57.903 58.200 0.138 0.000 0.833 181 S CB 1.846 65.092 63.200 0.077 0.000 1.130 181 S HN 0.876 nan 8.310 nan 0.000 0.470 182 T N 2.638 117.434 114.554 0.402 0.000 3.435 182 T HA 0.284 4.634 4.350 -0.000 0.000 0.344 182 T C -1.740 172.892 174.700 -0.113 0.000 1.211 182 T CA -0.511 61.731 62.100 0.237 0.000 1.104 182 T CB 1.179 70.074 68.868 0.046 0.000 1.196 182 T HN 0.464 nan 8.240 nan 0.000 0.471 183 L N 3.943 124.741 121.223 -0.709 0.000 2.312 183 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 183 L C 0.208 176.824 176.870 -0.424 0.000 1.091 183 L CA 0.345 54.638 54.840 -0.913 0.000 0.846 183 L CB 0.107 41.222 42.059 -1.573 0.000 1.219 183 L HN 0.718 nan 8.230 nan 0.000 0.439 184 T N 6.720 121.123 114.554 -0.252 0.000 2.997 184 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 184 T C 0.197 174.830 174.700 -0.112 0.000 1.079 184 T CA -0.275 61.737 62.100 -0.147 0.000 0.982 184 T CB -0.362 68.452 68.868 -0.090 0.000 1.032 184 T HN 0.311 nan 8.240 nan 0.000 0.581 185 L N 1.588 122.755 121.223 -0.093 0.000 2.491 185 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 185 L C 1.220 178.081 176.870 -0.015 0.000 1.053 185 L CA -1.142 53.675 54.840 -0.039 0.000 0.858 185 L CB 0.032 42.095 42.059 0.006 0.000 1.519 185 L HN 0.440 nan 8.230 nan 0.000 0.508 186 T N -3.466 111.100 114.554 0.019 0.000 2.847 186 T HA 0.226 4.576 4.350 -0.000 0.000 0.279 186 T C 0.737 175.464 174.700 0.044 0.000 0.984 186 T CA -0.527 61.586 62.100 0.021 0.000 0.988 186 T CB 0.911 69.800 68.868 0.035 0.000 1.040 186 T HN 0.597 nan 8.240 nan 0.000 0.528 187 K N 0.030 120.442 120.400 0.020 0.000 2.155 187 K HA -0.105 4.214 4.320 -0.000 0.000 0.203 187 K C 1.223 177.893 176.600 0.115 0.000 1.052 187 K CA 1.169 57.464 56.287 0.014 0.000 0.948 187 K CB -0.192 32.291 32.500 -0.029 0.000 0.728 187 K HN 0.626 nan 8.250 nan 0.000 0.448 188 D N 0.843 121.301 120.400 0.097 0.000 2.091 188 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 188 D C 1.433 177.826 176.300 0.155 0.000 0.980 188 D CA 0.975 55.040 54.000 0.109 0.000 0.831 188 D CB -0.142 40.698 40.800 0.067 0.000 0.987 188 D HN 0.374 nan 8.370 nan 0.000 0.460 189 E N -0.563 119.726 120.200 0.148 0.000 2.510 189 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 189 E C 1.209 177.961 176.600 0.252 0.000 1.072 189 E CA 0.277 56.783 56.400 0.177 0.000 0.883 189 E CB -0.021 29.743 29.700 0.107 0.000 0.818 189 E HN 0.359 nan 8.360 nan 0.000 0.548 190 Y N 0.114 120.499 120.300 0.142 0.000 2.522 190 Y HA 0.197 4.747 4.550 -0.000 0.000 0.277 190 Y C 0.609 176.643 175.900 0.224 0.000 1.104 190 Y CA 0.332 58.550 58.100 0.197 0.000 1.260 190 Y CB 0.797 39.304 38.460 0.077 0.000 1.151 190 Y HN -0.051 nan 8.280 nan 0.000 0.539 191 E N 0.874 121.242 120.200 0.280 0.000 2.405 191 E HA 0.165 4.515 4.350 -0.000 0.000 0.214 191 E C 0.808 177.451 176.600 0.071 0.000 1.101 191 E CA -0.141 56.358 56.400 0.166 0.000 1.254 191 E CB 0.346 30.165 29.700 0.199 0.000 1.240 191 E HN 0.275 nan 8.360 nan 0.000 0.439 192 R N 0.437 120.979 120.500 0.070 0.000 2.541 192 R HA 0.137 4.477 4.340 -0.000 0.000 0.332 192 R C -0.579 175.458 176.300 -0.438 0.000 0.951 192 R CA 0.116 56.154 56.100 -0.103 0.000 1.136 192 R CB 0.531 30.818 30.300 -0.022 0.000 1.449 192 R HN 0.179 nan 8.270 nan 0.000 0.531 193 H N -1.800 117.178 119.070 -0.154 0.000 2.942 193 H HA 0.417 4.973 4.556 -0.000 0.000 0.316 193 H C -0.687 174.444 175.328 -0.329 0.000 1.323 193 H CA -0.789 55.101 56.048 -0.263 0.000 1.144 193 H CB 1.400 30.939 29.762 -0.373 0.000 1.866 193 H HN -0.038 nan 8.280 nan 0.000 0.545 194 N N -1.134 117.406 118.700 -0.267 0.000 1.986 194 N HA 0.104 4.844 4.740 -0.000 0.000 0.227 194 N C -1.211 174.096 175.510 -0.338 0.000 1.387 194 N CA -0.029 52.858 53.050 -0.272 0.000 0.810 194 N CB 1.157 39.552 38.487 -0.155 0.000 1.140 194 N HN 0.425 nan 8.380 nan 0.000 0.504 195 S N -0.035 115.382 115.700 -0.473 0.000 2.718 195 S HA 0.456 4.926 4.470 -0.000 0.000 0.294 195 S C -1.293 173.016 174.600 -0.486 0.000 1.157 195 S CA -0.620 57.360 58.200 -0.367 0.000 1.121 195 S CB 0.186 63.259 63.200 -0.212 0.000 1.015 195 S HN 0.098 nan 8.310 nan 0.000 0.479 196 Y N 1.829 121.967 120.300 -0.271 0.000 2.342 196 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 196 Y C 0.591 176.557 175.900 0.111 0.000 0.965 196 Y CA -0.367 57.673 58.100 -0.100 0.000 1.159 196 Y CB 1.976 40.310 38.460 -0.210 0.000 1.157 196 Y HN 0.614 nan 8.280 nan 0.000 0.486 197 T N 2.261 117.012 114.554 0.328 0.000 2.893 197 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 197 T C -1.367 173.395 174.700 0.104 0.000 1.027 197 T CA -0.667 61.557 62.100 0.207 0.000 0.988 197 T CB 1.344 70.259 68.868 0.079 0.000 1.043 197 T HN 0.692 nan 8.240 nan 0.000 0.461 198 c N 4.229 122.733 118.600 -0.159 0.000 2.301 198 c HA 0.442 5.012 4.570 -0.000 0.000 0.313 198 c C 0.027 173.932 174.090 -0.308 0.000 1.121 198 c CA -0.562 55.449 56.329 -0.531 0.000 1.507 198 c CB -1.463 40.600 42.510 -0.745 0.000 1.975 198 c HN 0.871 nan 8.230 nan 0.000 0.425 199 E N 3.653 123.711 120.200 -0.237 0.000 2.227 199 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 199 E C -0.196 176.305 176.600 -0.165 0.000 1.015 199 E CA -0.114 56.197 56.400 -0.149 0.000 0.823 199 E CB 1.598 31.247 29.700 -0.085 0.000 1.081 199 E HN 0.796 nan 8.360 nan 0.000 0.396 200 A N 3.142 125.882 122.820 -0.134 0.000 2.258 200 A HA 0.352 4.672 4.320 -0.000 0.000 0.316 200 A C -0.250 177.285 177.584 -0.081 0.000 1.279 200 A CA -0.610 51.346 52.037 -0.135 0.000 0.876 200 A CB 0.803 19.715 19.000 -0.147 0.000 1.170 200 A HN 0.475 nan 8.150 nan 0.000 0.520 201 T N 3.559 118.071 114.554 -0.069 0.000 2.753 201 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 201 T C -0.540 174.178 174.700 0.031 0.000 0.981 201 T CA 0.177 62.264 62.100 -0.021 0.000 0.956 201 T CB -0.192 68.666 68.868 -0.018 0.000 0.936 201 T HN 0.713 nan 8.240 nan 0.000 0.463 202 H N 1.966 120.981 119.070 -0.092 0.000 2.996 202 H HA 0.272 4.828 4.556 -0.000 0.000 0.368 202 H C 0.514 175.818 175.328 -0.039 0.000 1.185 202 H CA -0.815 55.179 56.048 -0.091 0.000 1.160 202 H CB 1.709 31.385 29.762 -0.144 0.000 1.820 202 H HN 0.359 nan 8.280 nan 0.000 0.547 203 K N 1.231 121.278 120.400 -0.587 0.000 2.211 203 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 203 K C 1.638 178.037 176.600 -0.335 0.000 1.047 203 K CA 2.121 58.172 56.287 -0.394 0.000 0.935 203 K CB -0.382 31.924 32.500 -0.323 0.000 0.728 203 K HN 0.689 nan 8.250 nan 0.000 0.452 204 T N -2.731 111.535 114.554 -0.480 0.000 2.996 204 T HA -0.030 4.320 4.350 -0.000 0.000 0.271 204 T C 0.845 175.526 174.700 -0.032 0.000 1.126 204 T CA 0.686 62.716 62.100 -0.116 0.000 1.103 204 T CB -0.170 68.768 68.868 0.117 0.000 0.870 204 T HN 0.090 nan 8.240 nan 0.000 0.528 205 S N -1.709 113.961 115.700 -0.051 0.000 2.565 205 S HA 0.475 4.945 4.470 -0.000 0.000 0.269 205 S C 0.653 175.238 174.600 -0.025 0.000 1.153 205 S CA -0.430 57.761 58.200 -0.016 0.000 0.835 205 S CB 1.522 64.730 63.200 0.013 0.000 1.122 205 S HN 0.143 nan 8.310 nan 0.000 0.462 206 T N 2.003 116.548 114.554 -0.015 0.000 2.684 206 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 206 T C 0.870 175.562 174.700 -0.012 0.000 1.057 206 T CA 1.205 63.296 62.100 -0.015 0.000 1.162 206 T CB -0.642 68.220 68.868 -0.010 0.000 0.868 206 T HN 0.923 nan 8.240 nan 0.000 0.409 207 S N 4.022 119.717 115.700 -0.007 0.000 2.516 207 S HA 0.215 4.685 4.470 -0.000 0.000 0.282 207 S C -2.492 172.104 174.600 -0.008 0.000 1.286 207 S CA -1.313 56.883 58.200 -0.007 0.000 1.066 207 S CB 0.113 63.310 63.200 -0.004 0.000 0.884 207 S HN 0.229 nan 8.310 nan 0.000 0.491 208 P HA 0.258 nan 4.420 nan 0.000 0.276 208 P C -0.369 176.917 177.300 -0.023 0.000 1.235 208 P CA -0.478 62.610 63.100 -0.019 0.000 0.772 208 P CB 0.438 32.122 31.700 -0.026 0.000 0.871 209 I N 3.157 123.711 120.570 -0.026 0.000 2.505 209 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 209 I C 0.427 176.513 176.117 -0.051 0.000 1.104 209 I CA -0.114 61.168 61.300 -0.030 0.000 1.387 209 I CB 0.417 38.402 38.000 -0.025 0.000 1.404 209 I HN 0.047 nan 8.210 nan 0.000 0.528 210 V N 7.902 127.791 119.914 -0.042 0.000 2.384 210 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 210 V C 0.054 176.122 176.094 -0.044 0.000 1.020 210 V CA -0.708 61.561 62.300 -0.050 0.000 0.850 210 V CB 1.582 33.385 31.823 -0.034 0.000 0.987 210 V HN 0.544 nan 8.190 nan 0.000 0.436 211 K N 3.561 123.923 120.400 -0.064 0.000 2.376 211 K HA 0.770 5.089 4.320 -0.000 0.000 0.257 211 K C -0.380 176.214 176.600 -0.009 0.000 0.939 211 K CA -0.218 56.038 56.287 -0.052 0.000 0.809 211 K CB 2.182 34.625 32.500 -0.096 0.000 1.121 211 K HN 0.888 nan 8.250 nan 0.000 0.425 212 S N 1.602 117.342 115.700 0.066 0.000 2.688 212 S HA 0.836 5.306 4.470 -0.000 0.000 0.275 212 S C -1.164 173.631 174.600 0.326 0.000 1.175 212 S CA -0.809 57.514 58.200 0.204 0.000 0.818 212 S CB 1.450 64.729 63.200 0.132 0.000 1.157 212 S HN 0.490 nan 8.310 nan 0.000 0.482 213 F N -0.754 119.248 119.950 0.087 0.000 2.770 213 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 213 F C -2.093 173.792 175.800 0.142 0.000 1.154 213 F CA -1.097 56.953 58.000 0.082 0.000 0.923 213 F CB 0.411 39.449 39.000 0.064 0.000 1.301 213 F HN 0.718 nan 8.300 nan 0.000 0.449 214 N N 0.832 119.369 118.700 -0.271 0.000 2.272 214 N HA 0.580 5.320 4.740 -0.000 0.000 0.305 214 N C -1.191 174.170 175.510 -0.249 0.000 1.103 214 N CA -1.165 51.679 53.050 -0.342 0.000 0.791 214 N CB 2.333 40.733 38.487 -0.145 0.000 1.356 214 N HN 0.814 nan 8.380 nan 0.000 0.486 215 R N 0.000 120.382 120.500 -0.197 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 215 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535